MolNFT v1 · #125282 · protein

Crystal structure of human transthyretin in complex with 4,4'- dihydroxydiphenyl sulfone (bisphenol S, bps)

5L4J: “Crystal structure of human transthyretin in complex with 4,4'- dihydroxydiphenyl sulfone (bisphenol S, bps)”. X-ray diffraction, 2 ligands (6JD, NA), 2 pockets (best druggability 0.32). MolNFT v1 #125282 on GenesisL1: 3D structure…

PDB: 5L4J
Type: protein
Length: 231 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Transthyretin
UniProt: P02766
Ligands: 6JD, NA
Pockets: 2 · best druggability 0.32

Structure

x-ray diffraction · 2 distinct chains · 6% helix, 53% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Transthyretin	protein	116	6% helix, 53% strand	P02766
B	Transthyretin	protein	115	6% helix, 53% strand	P02766

Ligands and binding sites

6JD · 4-(4-hydroxyphenyl)sulfonylphenol · ligand · 2 copies · chains A, B
NA · Sodium ion · metal · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	72	0.32	0.75	15	empty
2	53	0.29	0.75	13	empty

Interfaces

1 interface between chains.

A–B · 942 Å² buried · 20 hydrogen bonds · protein-protein

Compared structures

5L4J · Crystal Structure of Human Transthyretin in Complex with 4,4'-Dihydroxydiphenyl sulfone… · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P02766
Elsewhere: RCSB PDB 5L4J · PDBe 5L4J · UniProt P02766

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